First-Principle Study of Structural, Elastic Anisotropic, and Thermodynamic Properties of P4̅m2-BC₇

• Authors: Quan Zhang , Qun Wei , Haiyan Yan , Zixia Zhang , Qingyang Fan , Xiaofei Jia , Junqin Zhang , Dongyun Zhang
• Languages of publication: EN

Abstracts

EN

The structural, elastic anisotropy and thermodynamic properties of the P4̅m2-BC₇ are investigated using first-principles density functional calculations and the quasi-harmonic Debye model. The obtained structural parameters and elastic modulus are in consistency with the available theoretical data. Elastic constants calculations show that P4̅m2-BC₇ is elastic anisotropic. The bulk modulus as well as other thermodynamic quantities of P4̅m2-BC₇ (including the Grüneisen constant, heat capacity and thermal expansion) on temperatures and pressures have also been obtained.

Keywords

EN

71.15.Mb; 65.40.De; 62.20.de

Discipline

• 62.20.de: Elastic moduli
• 65.40.De: Thermal expansion; thermomechanical effects
• 71.15.Mb: Density functional theory, local density approximation, gradient and other corrections

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2016
• Volume: 129
• Issue: 3
• Pages: 329-333

Dates

published

2016-03

received

2014-11-24

(unknown)

2016-01

Contributors

author

Quan Zhang

• School of Microelectronics, Xidian University, Xi'an 710071, PR China

author

Qun Wei

• School of Physics and Optoelectronic Engineering, Xidian University, Xi'an 710071, PR China

author

Haiyan Yan

• School of Physics and Optoelectronic Engineering, Xidian University, Xi'an 710071, PR China

author

Zixia Zhang

• School of Microelectronics, Xidian University, Xi'an 710071, PR China

author

Qingyang Fan

• School of Microelectronics, Xidian University, Xi'an 710071, PR China

author

Xiaofei Jia

• Department of Electronic and Information Engineering, Ankang University, Ankang 725000, PR China

author

Junqin Zhang

• School of Microelectronics, Xidian University, Xi'an 710071, PR China

author

Dongyun Zhang

• National Supercomputing Center in Shenzhen, Shenzhen 518055, PR China

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Identifiers

DOI

10.12693/APhysPolA.129.329